Chemical Properties of R,S-3',4'-methylenedioxy-«alpha»-pyrrolidinopropiophenone-M (desmethylene-desamino-oxo-), diethylated

InChI

InChI=1S/C13H16O4/c1-4-16-11-7-6-10(13(15)9(3)14)8-12(11)17-5-2/h6-8H,4-5H2,1-3H3

InChI Key

HNGITVMKHKWGFD-UHFFFAOYSA-N

Formula

C13H16O4

SMILES

CCOc1ccc(C(=O)C(C)=O)cc1OCC

Molecular Weight¹

236.26

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	28.26	kJ/mol	Joback Calculated Property
log10WS	-2.95		Relay (1.0) Calculated Property
logPoct/wat	2.256		Crippen Calculated Property
McVol	185.150	ml/mol	McGowan Calculated Property
Inp	[1720.00; 1720.00]
Inp	1720.00		NIST
Inp	1720.00		NIST
Tboil	581.27	K	Relay (1.0) Calculated Property
Tfus	352.34	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[261.76; 580.44]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			5.14820e+01
Coefficient B			8.58560e-01
Coefficient C			-3.21120e-04
Coefficient D			-8.48000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	261.76	J/mol×K	273.00	Calculated Property
Cp,gas	314.66	J/mol×K	353.78	Calculated Property
Cp,gas	363.24	J/mol×K	434.56	Calculated Property
Cp,gas	407.49	J/mol×K	515.33	Calculated Property
Cp,gas	447.37	J/mol×K	596.11	Calculated Property
Cp,gas	482.87	J/mol×K	676.89	Calculated Property
Cp,gas	513.95	J/mol×K	757.67	Calculated Property
Cp,gas	540.59	J/mol×K	838.44	Calculated Property
Cp,gas	562.77	J/mol×K	919.22	Calculated Property
Cp,gas	580.44	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008784; 0.0001800]	Pa×s	[432.05; 627.09]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.21340e+01
Coefficient B			2.20198e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			432.05
Temperature range, max.			627.09
η	0.0008784	Pa×s	432.05	Calculated Property
η	0.0006886	Pa×s	453.72	Calculated Property
η	0.0005519	Pa×s	475.39	Calculated Property
η	0.0004510	Pa×s	497.06	Calculated Property
η	0.0003748	Pa×s	518.74	Calculated Property
η	0.0003161	Pa×s	540.41	Calculated Property
η	0.0002702	Pa×s	562.08	Calculated Property
η	0.0002336	Pa×s	583.75	Calculated Property
η	0.0002041	Pa×s	605.42	Calculated Property
η	0.0001800	Pa×s	627.09	Calculated Property

Similar Compounds

Find more compounds similar to R,S-3',4'-methylenedioxy-«alpha»-pyrrolidinopropiophenone-M (desmethylene-desamino-oxo-), diethylated.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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